2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide

C22H18F3N5O — CID 117090858

IUPAC2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
SMILESCn1nccc1Nc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C22H18F3N5O/c1-30-20(9-10-27-30)29-19-12-17(16-7-2-3-8-18(16)28-19)21(31)26-13-14-5-4-6-15(11-14)22(23,24)25/h2-12H,13H2,1H3,(H,26,31)(H,28,29)
InChIKeyYJKFHVWBOMWEHD-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.66
Rot. Bonds5

About 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide

2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide (PubChem CID 117090858) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
PubChem CID117090858
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
SMILESCn1nccc1Nc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C22H18F3N5O/c1-30-20(9-10-27-30)29-19-12-17(16-7-2-3-8-18(16)28-19)21(31)26-13-14-5-4-6-15(11-14)22(23,24)25/h2-12H,13H2,1H3,(H,26,31)(H,28,29)
InChIKeyYJKFHVWBOMWEHD-UHFFFAOYSA-N
XLogP4.66
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
The IUPAC name of 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide (CID 117090858) is 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide is Cn1nccc1Nc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
The InChIKey is YJKFHVWBOMWEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-30-20(9-10-27-30)29-19-12-17(16-7-2-3-8-18(16)28-19)21(31)26-13-14-5-4-6-15(11-14)22(23,24)25/h2-12H,13H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide?
2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrazol-3-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 117090858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).